MDPI-ZINC04280995 MOE2007 3D CORINA 3.40 0006 02.08.2006 34 35 0 0 0 0 0 0 0 0999 V2000 -0.0160 1.3670 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.0040 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 -0.6870 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 0.0310 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 1.4020 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 2.0830 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 3.5610 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 4.1840 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7190 -0.6900 -0.0370 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8500 -0.0140 -0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7390 -2.0070 -0.0440 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2500 -2.4490 -0.0220 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 -2.8080 -0.0060 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 -2.7080 -1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -2.4250 -2.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 -2.3470 -3.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 -2.5510 -4.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5450 -2.8330 -3.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2760 -2.9170 -2.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3640 -3.2220 -1.2420 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.5900 -3.4190 -1.6800 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 -3.2970 0.0480 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8060 -2.4670 -5.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9380 -2.6440 -6.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 1.8940 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 -0.5570 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 1.9560 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0640 -2.2670 -2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 -2.1290 -4.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5510 -2.9900 -3.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0130 4.2180 0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 -2.1950 -6.7610 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0530 -2.1500 -7.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 5.1840 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 31 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 24 2 0 0 0 0 23 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 M CHG 1 9 1 M CHG 1 11 -1 M CHG 1 20 1 M CHG 1 22 -1 M END